2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate

C21H40O7 — CID 73112701

IUPAC2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C(O)C=CC(O)CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3
InChIKeyCCCZMBNHXALALI-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.83
Rot. Bonds18

About 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate

2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate (PubChem CID 73112701) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
PubChem CID73112701
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C(O)C=CC(O)CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3
InChIKeyCCCZMBNHXALALI-UHFFFAOYSA-N
XLogP1.83
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate
CID 138255330
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate?
The IUPAC name of 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate (CID 73112701) is 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate is CCCCCCC(O)C(O)C=CC(O)CCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate?
The InChIKey is CCCZMBNHXALALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate?
2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate has a molecular weight of 404.54 g/mol, XLogP of 1.83, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate is sourced from PubChem (CID 73112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).